Theoretical de Haas-van Alphen Data and Plasma Frequencies of MgB2 and TaB2

Abstract

The de Haas-van Alphen-frequencies as well as the effective masses for a magnetic field parallel to the crystallographic c-axis are calculated within the local spin density approximation (LSDA) for MgB2 and TaB2. In addition, we analyze the plasma frequencies computed for each Fermi surface sheet. We find a large anisotropy of Fermi velocities in MgB2 in difference to the nearly isotropic behavior in TaB2. We compare calculations performed within the relativistic non-full potential augmented-spherical-wave (ASW) scheme and the scalar-relativistic full potential local orbital (FPLO) scheme. A significant dependence for small cross sections on the bandstructure method is found. The comparison with the first available experimental de Haas-van Alphen-data by Yelland et al. (Ref. 19) shows deviations from the electronic structure calculated within both L(S)DA approaches although the cross section predicted by FPLO are closer to the experimental data. The elucidation of the relevant many-body effects beyond the standard LDA is considered as a possible key problem to understand the superconductivity in MgB2.